4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide

C25H31FN4O3 — CID 18452723

IUPAC4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide
SMILESO=C(CN1CCN(CC(O)CC(=O)Nc2ccccc2F)CC1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C25H31FN4O3/c26-22-6-1-2-7-23(22)28-24(32)15-21(31)16-29-10-12-30(13-11-29)17-25(33)27-20-9-8-18-4-3-5-19(18)14-20/h1-2,6-9,14,21,31H,3-5,10-13,15-17H2,(H,27,33)(H,28,32)
InChIKeyHEFORKQFCQKCCL-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.26
Rot. Bonds8

About 4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide

4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide (PubChem CID 18452723) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide.

Molecular Properties

Compound Name4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide
PubChem CID18452723
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide
SMILESO=C(CN1CCN(CC(O)CC(=O)Nc2ccccc2F)CC1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C25H31FN4O3/c26-22-6-1-2-7-23(22)28-24(32)15-21(31)16-29-10-12-30(13-11-29)17-25(33)27-20-9-8-18-4-3-5-19(18)14-20/h1-2,6-9,14,21,31H,3-5,10-13,15-17H2,(H,27,33)(H,28,32)
InChIKeyHEFORKQFCQKCCL-UHFFFAOYSA-N
XLogP2.26
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide?
The IUPAC name of 4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide (CID 18452723) is 4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide.
What is the SMILES notation for 4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide?
The canonical SMILES for 4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide is O=C(CN1CCN(CC(O)CC(=O)Nc2ccccc2F)CC1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide?
The InChIKey is HEFORKQFCQKCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c26-22-6-1-2-7-23(22)28-24(32)15-21(31)16-29-10-12-30(13-11-29)17-25(33)27-20-9-8-18-4-3-5-19(18)14-20/h1-2,6-9,14,21,31H,3-5,10-13,15-17H2,(H,27,33)(H,28,32).
What are the key properties of 4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide?
4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide has a molecular weight of 454.55 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)-3-hydroxybutanamide is sourced from PubChem (CID 18452723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).